methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate

C15H20N2O8 — CID 55609543

IUPACmethyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O8/c1-15(2,14(19)25-6)16-13(18)8-7-9(22-3)11(23-4)12(24-5)10(8)17(20)21/h7H,1-6H3,(H,16,18)
InChIKeyFUOHRTQUCVOTPO-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.30
Rot. Bonds7

About methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate

methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate (PubChem CID 55609543) has the molecular formula C15H20N2O8 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
PubChem CID55609543
Molecular FormulaC15H20N2O8
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Namemethyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O8/c1-15(2,14(19)25-6)16-13(18)8-7-9(22-3)11(23-4)12(24-5)10(8)17(20)21/h7H,1-6H3,(H,16,18)
InChIKeyFUOHRTQUCVOTPO-UHFFFAOYSA-N
XLogP1.30
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089488
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide
CID 5434191
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate (CID 55609543) is methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate is COC(=O)C(C)(C)NC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate?
The InChIKey is FUOHRTQUCVOTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O8/c1-15(2,14(19)25-6)16-13(18)8-7-9(22-3)11(23-4)12(24-5)10(8)17(20)21/h7H,1-6H3,(H,16,18).
What are the key properties of methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate?
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate has a molecular weight of 356.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55609543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).